Molecular dynamics study of diffusion of krypton in water at different temperatures

Abstract

Molecular dynamics study of diffusion of two krypton atoms in 300 SPC/E water molecules at temperatures 293, 303, 313, 323 and 333 K has been carried out. Self-diffusion coefficient of krypton and water along with their mutual diffusion coefficients are estimated. Self-diffusion coefficient for krypton is calculated by using Mean Square Displacement (MSD) method and Velocity Autocorrelation (VACF) method, while that for water is calculated by using MSD method only. The mutual diffusion coefficient is estimated by using the Darken’s relation. The diffusion coefficients are found to follow the Arrhenius behavior. The structural properties of the system have been estimated by the study of solute–solute, solvent–solvent, and solute–solvent Radial Distribution Function (RDF).